NCID-ZINC01664515

MMsINC code: MMs02300730

• Type: Neutral
• Formula: C₆H₄Br₂O₂S
• SMILES: Brc1ccc(Br)cc1S(O)=O
• InChI: InChI=1/C6H4Br2O2S/c7-4-1-2-5(8)6(3-4)11(9)10/h1-3H,(H,9,10)

Potential Energy
Epot(MMFF94)=32.8169 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 299.97 g/mol
• logS: -3.76521
• SlogP: 2.2265
• Reactive groups: 0

Topological Properties

• Globularity: 0.0451852
• Sterimol/B1: 2.36402
• Sterimol/B2: 3.19822
• Sterimol/B3: 4.99907
• Sterimol/B4: 5.48689
• Sterimol/L: 9.85844

Surface and Volume Properties

• Accessible surface: 373.513
• Positive charged surface: 107.893
• Negative charged surface: 265.619
• Volume: 176.375
• Hydrophobic surface: 275.509
• Hydrophilic surface: 98.004

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1